Randombatch list algorithm for shortrange molecular dynamics simulations
Abstract
We propose a fast method for the calculation of shortrange interactions in molecular dynamics simulations. The socalled randombatch list method is a stochastic version of the classical neighborlist method to avoid the construction of a full Verlet list, which introduces twolevel neighbor lists for each particle such that the neighboring particles are located in core and shell regions, respectively. Direct interactions are performed in the core region. For the shell zone, we employ a random batch of interacting particles to reduce the number of interaction pairs. The error estimate of the algorithm is provided. We investigate the LennardJones fluid by molecular dynamics simulations and show that this novel method can significantly accelerate the simulations with a factor of several fold without loss of the accuracy. This method is simple to implement, can be well combined with any linked cell methods to further speed up and scale up the simulation systems, and can be straightforwardly extended to other interactions, such as Ewald shortrange part, and thus it is promising for largescale molecular dynamics simulations.
 Publication:

Journal of Chemical Physics
 Pub Date:
 July 2021
 DOI:
 10.1063/5.0056515
 arXiv:
 arXiv:2105.04884
 Bibcode:
 2021JChPh.155d4108L
 Keywords:

 Physics  Computational Physics;
 Physics  Chemical Physics
 EPrint:
 11 pages, 6 figures